[(E)-1-naphthalen-1-ylethylideneamino]thiourea

C13H13N3S — CID 5397662

IUPAC[(E)-1-naphthalen-1-ylethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc2ccccc12
InChIInChI=1S/C13H13N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3,(H3,14,16,17)/b15-9+
InChIKeyBIKCNDWSGCWWET-OQLLNIDSSA-N
MW243.34 g/mol
LogP2.40
Rot. Bonds2

About [(E)-1-naphthalen-1-ylethylideneamino]thiourea

[(E)-1-naphthalen-1-ylethylideneamino]thiourea (PubChem CID 5397662) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is [(E)-1-naphthalen-1-ylethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-naphthalen-1-ylethylideneamino]thiourea
PubChem CID5397662
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name[(E)-1-naphthalen-1-ylethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc2ccccc12
InChIInChI=1S/C13H13N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3,(H3,14,16,17)/b15-9+
InChIKeyBIKCNDWSGCWWET-OQLLNIDSSA-N
XLogP2.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-naphthalen-1-ylethylideneamino]thiourea?
The IUPAC name of [(E)-1-naphthalen-1-ylethylideneamino]thiourea (CID 5397662) is [(E)-1-naphthalen-1-ylethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-naphthalen-1-ylethylideneamino]thiourea?
The canonical SMILES for [(E)-1-naphthalen-1-ylethylideneamino]thiourea is C/C(=N\NC(N)=S)c1cccc2ccccc12.
What is the InChIKey of [(E)-1-naphthalen-1-ylethylideneamino]thiourea?
The InChIKey is BIKCNDWSGCWWET-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3,(H3,14,16,17)/b15-9+.
What are the key properties of [(E)-1-naphthalen-1-ylethylideneamino]thiourea?
[(E)-1-naphthalen-1-ylethylideneamino]thiourea has a molecular weight of 243.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-naphthalen-1-ylethylideneamino]thiourea is sourced from PubChem (CID 5397662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).